2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C22H21N3O — CID 14118251

IUPAC2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc3c(c(C)c(C)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H21N3O/c1-14-10-12-19(13-11-14)25-17(4)23-21-20(22(25)26)15(2)16(3)24(21)18-8-6-5-7-9-18/h5-13H,1-4H3
InChIKeyWBBWWGBLUKWTBJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.41
Rot. Bonds2

About 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 14118251) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID14118251
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc3c(c(C)c(C)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H21N3O/c1-14-10-12-19(13-11-14)25-17(4)23-21-20(22(25)26)15(2)16(3)24(21)18-8-6-5-7-9-18/h5-13H,1-4H3
InChIKeyWBBWWGBLUKWTBJ-UHFFFAOYSA-N
XLogP4.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 14118251) is 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(C)nc3c(c(C)c(C)n3-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WBBWWGBLUKWTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-10-12-19(13-11-14)25-17(4)23-21-20(22(25)26)15(2)16(3)24(21)18-8-6-5-7-9-18/h5-13H,1-4H3.
What are the key properties of 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 14118251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).